Any computational chemists in the house?

In summary, some good schools that offer comp. chem programs are J. Chem. Phys., J. Quantum Chemistry, J. Phys. Chem., and J. Am. Chem. Soc.
  • #1
gravenewworld
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I was wondering if anyone on here does any computational chemistry. I am starting to become very interested in comp. chem., possibly as a career. what are some good schools that have physical/comp. chem programs? any good websites that describe in more detail what comp. chem is exactly about? what does the future job market look like for a comp. chemist?
 
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  • #2
Computational chemistry is a rather broad term that includes everything from numerically solving ODEs and PDEs (reaction dynamics), statistcal mechanics, molecular mechanics, and molecular orbital theory (quantum chemistry). If you could be a little more specific it would help. As for schools, well it's not the school that's important, but rather the professor you due your work with. Work the literature to see who's who these days (I'm a little out dated here). I'd suggest J. Chem. Phys., J. Quantum Chemistry, J. Phys. Chem., and J. Am. Chem. Soc.
 
  • #3
One of the fundamental theories used in most computational chemistry is quantum mechanics so here's a link to the basics:

http://cmm.info.nih.gov/modeling/guide_documents/quantum_mechanics_document.html
 
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  • #4
I was mostly interested in doing comp. chem in the pharmaceutical industry. I know the comp. chemists where I work use comp. chem to predict binding constants of compounds that we make in the lab for a targeted receptor.
 
  • #5
OK it's molecular dynamics your interested in check out this link:

http://cmm.info.nih.gov/modeling/guide_documents/molecular_dynamics_document.html
 
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  • #6
thanks for the advice!
 
  • #7
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  • #8
thanks for the info
 

Related to Any computational chemists in the house?

1. What is computational chemistry?

Computational chemistry is a branch of chemistry that uses computer simulations and mathematical models to study chemical systems and processes. It involves applying principles of theoretical chemistry, quantum mechanics, and statistical mechanics to analyze and predict the behavior of chemical systems.

2. What are the benefits of using computational chemistry?

Computational chemistry allows researchers to study chemical systems at a molecular level, providing insights into the structure, properties, and behavior of molecules and reactions. It can also save time and resources by simulating experiments and predicting outcomes before conducting physical experiments.

3. What software or tools do computational chemists use?

There are a variety of software and tools used by computational chemists, including molecular modeling programs, molecular dynamics simulations, and quantum chemistry packages. Some commonly used software includes Gaussian, GAMESS, and NWChem.

4. What type of research does a computational chemist typically work on?

Computational chemists may work on a wide range of research topics, including drug design, materials science, environmental chemistry, and biochemistry. They may also collaborate with experimental chemists to analyze and interpret data or to design experiments.

5. What skills are important for a computational chemist to have?

A computational chemist should have a strong background in chemistry, mathematics, and computer science. They should also have excellent problem-solving and critical thinking skills, as well as the ability to use various software and programming languages. Effective communication and collaboration skills are also important for working with other scientists and presenting research findings.

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